CID 53403239

Methyl 3-ethynyl-4-methylbenzoate

Structural Information

Molecular Formula
C11H10O2
SMILES
CC1=C(C=C(C=C1)C(=O)OC)C#C
InChI
InChI=1S/C11H10O2/c1-4-9-7-10(11(12)13-3)6-5-8(9)2/h1,5-7H,2-3H3
InChIKey
IJWDCLWLOGCXOQ-UHFFFAOYSA-N
Compound name
methyl 3-ethynyl-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

174.06808 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07536 135.2
[M+Na]+ 197.05730 148.1
[M+NH4]+ 192.10190 139.9
[M+K]+ 213.03124 139.1
[M-H]- 173.06080 129.0
[M+Na-2H]- 195.04275 138.9
[M]+ 174.06753 134.5
[M]- 174.06863 134.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe